GENERAL INFO
| Title: | Cyphenothrin_RR_CONF293_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458648 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.348922 |
| O1 | C15 | 1.423169 |
| O2 | C11 | 1.205125 |
| O3 | C23 | 1.369680 |
| O3 | C20 | 1.363429 |
| N4 | C17 | 1.148316 |
| C5 | C9 | 1.509909 |
| C5 | C7 | 1.524205 |
| C5 | C6 | 1.488049 |
| C5 | C8 | 1.508497 |
| C6 | C10 | 1.486074 |
| C6 | H29 | 1.088044 |
| C6 | C7 | 1.519714 |
| C7 | H30 | 1.083720 |
| C7 | C11 | 1.466797 |
| C8 | H33 | 1.091510 |
| C8 | H32 | 1.087343 |
| C8 | H31 | 1.091272 |
| C9 | H34 | 1.091602 |
| C9 | H36 | 1.089861 |
| C9 | H35 | 1.091675 |
| C10 | C12 | 1.335237 |
| C10 | H37 | 1.086784 |
| C12 | C14 | 1.497729 |
| C12 | C13 | 1.497960 |
| C13 | H39 | 1.093816 |
| C13 | H38 | 1.088488 |
| C13 | H40 | 1.092515 |
| C14 | H43 | 1.093411 |
| C14 | H42 | 1.093138 |
| C14 | H41 | 1.090015 |
| C15 | H44 | 1.094082 |
| C15 | C17 | 1.464445 |
| C15 | C16 | 1.507958 |
| C16 | C19 | 1.388027 |
| C16 | C18 | 1.390663 |
| C18 | H45 | 1.084294 |
| C18 | C20 | 1.387281 |
| C19 | C21 | 1.387755 |
| C19 | H46 | 1.082318 |
| C20 | C22 | 1.389429 |
| C21 | H47 | 1.081915 |
| C21 | C22 | 1.384892 |
| C22 | H48 | 1.082795 |
| C23 | C24 | 1.387946 |
| C23 | C25 | 1.389640 |
| C24 | C26 | 1.387325 |
| C24 | H49 | 1.082679 |
| C25 | C27 | 1.387363 |
| C25 | H50 | 1.082845 |
| C26 | H51 | 1.082392 |
| C26 | C28 | 1.387745 |
| C27 | C28 | 1.388459 |
| C27 | H52 | 1.082268 |
| C28 | H53 | 1.081797 |
Solvation input
| CPCM Dielectric | -0.02812358Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1210.10555842 | Eh |
| Nuclear Repulsion | 2450.51808151 | Eh |
| Electronic Energy | -3660.62363993 | Eh |
| One Electron Energy | -6512.53791577 | Eh |
| Two Electron Energy | 2851.91427585 | Eh |
| Potential Energy | -2414.81629962 | Eh |
| Kinetic Energy | 1204.71074120 | Eh |
| Virial Ratio | 2.00447810 | |
| Dispersion correction | -0.025320189 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.37536 | -21.91428 | 0.46108 |
| y | 25.27169 | -24.72042 | 0.55127 |
| z | -1.46992 | 0.37522 | -1.09470 |
| μ [Debye] | 3.32854 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10555842 | Eh |
| Final Single Point Energy | -1210.13087861 | |
| CPCM Dielectric | -0.02812358 | Eh |
| Nuclear Repulsion | 2450.51808151 | Eh |
| Dispersion correction | -0.025320189 | Eh |
Report data
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